Extract nbnxm PairlistSets
authorBerk Hess <hess@kth.se>
Mon, 18 Mar 2019 12:30:47 +0000 (13:30 +0100)
committerMark Abraham <mark.j.abraham@gmail.com>
Thu, 28 Mar 2019 09:02:10 +0000 (10:02 +0100)
commit18931f6cb5d801d1989de3d3291758752473de1c
treeeb769eba611253506c0a4fdf5fe42d3a17875131
parentecf8bc2ad30eccfbd1ad784793dccf0ec16a694f
Extract nbnxm PairlistSets

The class PairlistSets was part of nonbonded_verlet_t. This change
extracts it, moves it to pairlistsets.h and hides it from the rest
of the code. This requires a few more, trivial, methods in
nonbonded_verlet_t to operate on PairlistSets.
Also renamed the pairlist params struct to PairlistParams and
moved it to separate include and source files.

Change-Id: I8e728663e145ce1f8504ae7302d7208344cc7cf3
20 files changed:
src/gromacs/ewald/pme_load_balancing.cpp
src/gromacs/ewald/pme_load_balancing.h
src/gromacs/mdlib/sim_util.cpp
src/gromacs/mdrun/md.cpp
src/gromacs/nbnxm/cuda/nbnxm_cuda_data_mgmt.cu
src/gromacs/nbnxm/gpu_data_mgmt.h
src/gromacs/nbnxm/kerneldispatch.cpp
src/gromacs/nbnxm/nbnxm.cpp
src/gromacs/nbnxm/nbnxm.h
src/gromacs/nbnxm/nbnxm_setup.cpp
src/gromacs/nbnxm/opencl/nbnxm_ocl_data_mgmt.cpp
src/gromacs/nbnxm/pairlist.cpp
src/gromacs/nbnxm/pairlist.h
src/gromacs/nbnxm/pairlist_tuning.cpp
src/gromacs/nbnxm/pairlist_tuning.h
src/gromacs/nbnxm/pairlistparams.cpp [new file with mode: 0644]
src/gromacs/nbnxm/pairlistparams.h [new file with mode: 0644]
src/gromacs/nbnxm/pairlistset.cpp
src/gromacs/nbnxm/pairlistsets.h [new file with mode: 0644]
src/gromacs/nbnxm/prunekerneldispatch.cpp